exercises:2016_uzh_cmest:defects_in_graphene
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exercises:2016_uzh_cmest:defects_in_graphene [2016/11/14 08:38] – tmueller | exercises:2016_uzh_cmest:defects_in_graphene [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Quick question: Does it matter which carbon atom you remove? (hint: what kind of boundary conditions do we impose?) | Quick question: Does it matter which carbon atom you remove? (hint: what kind of boundary conditions do we impose?) | ||
- | Calculate the energy of the vacancy formation, that is $E_v = E_2 (N-1)/N \cdot E_1$ where $E_1$ is the energy of the complete system, $E_2$ that of the system with a vacancy and $N$ the number of atoms. | + | Calculate the energy of the vacancy formation, that is $E_v = E_2 - \frac{N-1}{N} \cdot E_1$ where $E_1$ is the energy of the complete system, $E_2$ that of the system with a vacancy and $N$ the number of atoms. |
===== Analyze the PDOS ===== | ===== Analyze the PDOS ===== |
exercises/2016_uzh_cmest/defects_in_graphene.1479112732.txt.gz · Last modified: 2020/08/21 10:15 (external edit)